! Pwscf input file created with ciftopw.py ! Compound: CaRhO3 &control calculation = 'bands' prefix = 'CaRhO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7622658367055575 celldm(2) = 1.0000000000000002 celldm(3) = 1.4061834344110926 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8198003368425704 nat = 10 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00490635 0.00490635 0.00000000 1.0 0.00981269 0.00981269 0.00000000 1.0 0.01471904 0.01471904 0.00000000 1.0 0.01962539 0.01962539 0.00000000 1.0 0.02453173 0.02453173 0.00000000 1.0 0.02943808 0.02943808 0.00000000 1.0 0.03434443 0.03434443 0.00000000 1.0 0.03925077 0.03925077 0.00000000 1.0 0.04415712 0.04415712 0.00000000 1.0 0.04906347 0.04906347 0.00000000 1.0 0.05396981 0.05396981 0.00000000 1.0 0.05887616 0.05887616 0.00000000 1.0 0.06378251 0.06378251 0.00000000 1.0 0.06868885 0.06868885 0.00000000 1.0 0.07359520 0.07359520 0.00000000 1.0 0.07850155 0.07850155 0.00000000 1.0 0.08340789 0.08340789 0.00000000 1.0 0.08831424 0.08831424 0.00000000 1.0 0.09322059 0.09322059 0.00000000 1.0 0.09812693 0.09812693 0.00000000 1.0 0.10303328 0.10303328 0.00000000 1.0 0.10793963 0.10793963 0.00000000 1.0 0.11284597 0.11284597 0.00000000 1.0 0.11775232 0.11775232 0.00000000 1.0 0.12265867 0.12265867 0.00000000 1.0 0.12756501 0.12756501 0.00000000 1.0 0.13247136 0.13247136 0.00000000 1.0 0.13737771 0.13737771 0.00000000 1.0 0.14228406 0.14228406 0.00000000 1.0 0.14719040 0.14719040 0.00000000 1.0 0.15209675 0.15209675 0.00000000 1.0 0.15700310 0.15700310 0.00000000 1.0 0.16190944 0.16190944 0.00000000 1.0 0.16681579 0.16681579 0.00000000 1.0 0.17172214 0.17172214 0.00000000 1.0 0.17662848 0.17662848 0.00000000 1.0 0.18153483 0.18153483 0.00000000 1.0 0.18644118 0.18644118 0.00000000 1.0 0.19134752 0.19134752 0.00000000 1.0 0.19625387 0.19625387 0.00000000 1.0 0.20116022 0.20116022 0.00000000 1.0 0.20606656 0.20606656 0.00000000 1.0 0.21097291 0.21097291 0.00000000 1.0 0.21587926 0.21587926 0.00000000 1.0 0.22078560 0.22078560 0.00000000 1.0 0.22569195 0.22569195 0.00000000 1.0 0.23059830 0.23059830 0.00000000 1.0 0.23550464 0.23550464 0.00000000 1.0 0.24041099 0.24041099 0.00000000 1.0 0.24531734 0.24531734 0.00000000 1.0 0.25022368 0.25022368 0.00000000 1.0 0.25513003 0.25513003 0.00000000 1.0 0.26003638 0.26003638 0.00000000 1.0 0.26494272 0.26494272 0.00000000 1.0 0.26984907 0.26984907 0.00000000 1.0 0.27475542 0.27475542 0.00000000 1.0 0.27475542 0.27475542 0.00000000 1.0 0.25859333 0.28800510 0.00000000 1.0 0.24243125 0.30125478 0.00000000 1.0 0.22626917 0.31450446 0.00000000 1.0 0.21010708 0.32775414 0.00000000 1.0 0.19394500 0.34100382 0.00000000 1.0 0.17778292 0.35425350 0.00000000 1.0 0.16162083 0.36750319 0.00000000 1.0 0.14545875 0.38075287 0.00000000 1.0 0.12929667 0.39400255 0.00000000 1.0 0.11313458 0.40725223 0.00000000 1.0 0.09697250 0.42050191 0.00000000 1.0 0.08081042 0.43375159 0.00000000 1.0 0.06464833 0.44700127 0.00000000 1.0 0.04848625 0.46025096 0.00000000 1.0 0.03232417 0.47350064 0.00000000 1.0 0.01616208 0.48675032 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02272727 1.0 0.00000000 0.50000000 0.04545455 1.0 0.00000000 0.50000000 0.06818182 1.0 0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.11363636 1.0 0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.15909091 1.0 0.00000000 0.50000000 0.18181818 1.0 0.00000000 0.50000000 0.20454545 1.0 0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.29545455 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.34090909 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.38636364 1.0 0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.43181818 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.47727273 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01616208 0.48675032 0.50000000 1.0 0.03232417 0.47350064 0.50000000 1.0 0.04848625 0.46025096 0.50000000 1.0 0.06464833 0.44700127 0.50000000 1.0 0.08081042 0.43375159 0.50000000 1.0 0.09697250 0.42050191 0.50000000 1.0 0.11313458 0.40725223 0.50000000 1.0 0.12929667 0.39400255 0.50000000 1.0 0.14545875 0.38075287 0.50000000 1.0 0.16162083 0.36750319 0.50000000 1.0 0.17778292 0.35425350 0.50000000 1.0 0.19394500 0.34100382 0.50000000 1.0 0.21010708 0.32775414 0.50000000 1.0 0.22626917 0.31450446 0.50000000 1.0 0.24243125 0.30125478 0.50000000 1.0 0.25859333 0.28800510 0.50000000 1.0 0.27475542 0.27475542 0.50000000 1.0 0.27475542 0.27475542 0.50000000 1.0 0.26984907 0.26984907 0.50000000 1.0 0.26494272 0.26494272 0.50000000 1.0 0.26003638 0.26003638 0.50000000 1.0 0.25513003 0.25513003 0.50000000 1.0 0.25022368 0.25022368 0.50000000 1.0 0.24531734 0.24531734 0.50000000 1.0 0.24041099 0.24041099 0.50000000 1.0 0.23550464 0.23550464 0.50000000 1.0 0.23059830 0.23059830 0.50000000 1.0 0.22569195 0.22569195 0.50000000 1.0 0.22078560 0.22078560 0.50000000 1.0 0.21587926 0.21587926 0.50000000 1.0 0.21097291 0.21097291 0.50000000 1.0 0.20606656 0.20606656 0.50000000 1.0 0.20116022 0.20116022 0.50000000 1.0 0.19625387 0.19625387 0.50000000 1.0 0.19134752 0.19134752 0.50000000 1.0 0.18644118 0.18644118 0.50000000 1.0 0.18153483 0.18153483 0.50000000 1.0 0.17662848 0.17662848 0.50000000 1.0 0.17172214 0.17172214 0.50000000 1.0 0.16681579 0.16681579 0.50000000 1.0 0.16190944 0.16190944 0.50000000 1.0 0.15700310 0.15700310 0.50000000 1.0 0.15209675 0.15209675 0.50000000 1.0 0.14719040 0.14719040 0.50000000 1.0 0.14228406 0.14228406 0.50000000 1.0 0.13737771 0.13737771 0.50000000 1.0 0.13247136 0.13247136 0.50000000 1.0 0.12756501 0.12756501 0.50000000 1.0 0.12265867 0.12265867 0.50000000 1.0 0.11775232 0.11775232 0.50000000 1.0 0.11284597 0.11284597 0.50000000 1.0 0.10793963 0.10793963 0.50000000 1.0 0.10303328 0.10303328 0.50000000 1.0 0.09812693 0.09812693 0.50000000 1.0 0.09322059 0.09322059 0.50000000 1.0 0.08831424 0.08831424 0.50000000 1.0 0.08340789 0.08340789 0.50000000 1.0 0.07850155 0.07850155 0.50000000 1.0 0.07359520 0.07359520 0.50000000 1.0 0.06868885 0.06868885 0.50000000 1.0 0.06378251 0.06378251 0.50000000 1.0 0.05887616 0.05887616 0.50000000 1.0 0.05396981 0.05396981 0.50000000 1.0 0.04906347 0.04906347 0.50000000 1.0 0.04415712 0.04415712 0.50000000 1.0 0.03925077 0.03925077 0.50000000 1.0 0.03434443 0.03434443 0.50000000 1.0 0.02943808 0.02943808 0.50000000 1.0 0.02453173 0.02453173 0.50000000 1.0 0.01962539 0.01962539 0.50000000 1.0 0.01471904 0.01471904 0.50000000 1.0 0.00981269 0.00981269 0.50000000 1.0 0.00490635 0.00490635 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47727273 1.0 -0.00000000 -0.00000000 0.45454545 1.0 -0.00000000 -0.00000000 0.43181818 1.0 -0.00000000 -0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.38636364 1.0 -0.00000000 -0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.34090909 1.0 -0.00000000 -0.00000000 0.31818182 1.0 -0.00000000 -0.00000000 0.29545455 1.0 -0.00000000 -0.00000000 0.27272727 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.22727273 1.0 -0.00000000 -0.00000000 0.20454545 1.0 -0.00000000 -0.00000000 0.18181818 1.0 0.00000000 -0.00000000 0.15909091 1.0 -0.00000000 -0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.11363636 1.0 -0.00000000 0.00000000 0.09090909 1.0 -0.00000000 0.00000000 0.06818182 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49510338 0.50489662 0.00000000 1.0 -0.49020676 0.50979324 0.00000000 1.0 -0.48531014 0.51468986 0.00000000 1.0 -0.48041351 0.51958649 0.00000000 1.0 -0.47551689 0.52448311 0.00000000 1.0 -0.47062027 0.52937973 0.00000000 1.0 -0.46572365 0.53427635 0.00000000 1.0 -0.46082703 0.53917297 0.00000000 1.0 -0.45593041 0.54406959 0.00000000 1.0 -0.45103379 0.54896621 0.00000000 1.0 -0.44613716 0.55386284 0.00000000 1.0 -0.44124054 0.55875946 0.00000000 1.0 -0.43634392 0.56365608 0.00000000 1.0 -0.43144730 0.56855270 0.00000000 1.0 -0.42655068 0.57344932 0.00000000 1.0 -0.42165406 0.57834594 0.00000000 1.0 -0.41675744 0.58324256 0.00000000 1.0 -0.41186082 0.58813918 0.00000000 1.0 -0.40696419 0.59303581 0.00000000 1.0 -0.40206757 0.59793243 0.00000000 1.0 -0.39717095 0.60282905 0.00000000 1.0 -0.39227433 0.60772567 0.00000000 1.0 -0.38737771 0.61262229 0.00000000 1.0 -0.38248109 0.61751891 0.00000000 1.0 -0.37758447 0.62241553 0.00000000 1.0 -0.37268784 0.62731216 0.00000000 1.0 -0.36779122 0.63220878 0.00000000 1.0 -0.36289460 0.63710540 0.00000000 1.0 -0.35799798 0.64200202 0.00000000 1.0 -0.35310136 0.64689864 0.00000000 1.0 -0.34820474 0.65179526 0.00000000 1.0 -0.34330812 0.65669188 0.00000000 1.0 -0.33841149 0.66158851 0.00000000 1.0 -0.33351487 0.66648513 0.00000000 1.0 -0.32861825 0.67138175 0.00000000 1.0 -0.32372163 0.67627837 0.00000000 1.0 -0.31882501 0.68117499 0.00000000 1.0 -0.31392839 0.68607161 0.00000000 1.0 -0.30903177 0.69096823 0.00000000 1.0 -0.30413515 0.69586485 0.00000000 1.0 -0.29923852 0.70076148 0.00000000 1.0 -0.29434190 0.70565810 0.00000000 1.0 -0.28944528 0.71055472 0.00000000 1.0 -0.28454866 0.71545134 0.00000000 1.0 -0.27965204 0.72034796 0.00000000 1.0 -0.27475542 0.72524458 0.00000000 1.0 -0.27475542 0.72524458 0.00000000 1.0 -0.27475542 0.72524458 0.02272727 1.0 -0.27475542 0.72524458 0.04545455 1.0 -0.27475542 0.72524458 0.06818182 1.0 -0.27475542 0.72524458 0.09090909 1.0 -0.27475542 0.72524458 0.11363636 1.0 -0.27475542 0.72524458 0.13636364 1.0 -0.27475542 0.72524458 0.15909091 1.0 -0.27475542 0.72524458 0.18181818 1.0 -0.27475542 0.72524458 0.20454545 1.0 -0.27475542 0.72524458 0.22727273 1.0 -0.27475542 0.72524458 0.25000000 1.0 -0.27475542 0.72524458 0.27272727 1.0 -0.27475542 0.72524458 0.29545455 1.0 -0.27475542 0.72524458 0.31818182 1.0 -0.27475542 0.72524458 0.34090909 1.0 -0.27475542 0.72524458 0.36363636 1.0 -0.27475542 0.72524458 0.38636364 1.0 -0.27475542 0.72524458 0.40909091 1.0 -0.27475542 0.72524458 0.43181818 1.0 -0.27475542 0.72524458 0.45454545 1.0 -0.27475542 0.72524458 0.47727273 1.0 -0.27475542 0.72524458 0.50000000 1.0 -0.27475542 0.72524458 0.50000000 1.0 -0.27965204 0.72034796 0.50000000 1.0 -0.28454866 0.71545134 0.50000000 1.0 -0.28944528 0.71055472 0.50000000 1.0 -0.29434190 0.70565810 0.50000000 1.0 -0.29923852 0.70076148 0.50000000 1.0 -0.30413515 0.69586485 0.50000000 1.0 -0.30903177 0.69096823 0.50000000 1.0 -0.31392839 0.68607161 0.50000000 1.0 -0.31882501 0.68117499 0.50000000 1.0 -0.32372163 0.67627837 0.50000000 1.0 -0.32861825 0.67138175 0.50000000 1.0 -0.33351487 0.66648513 0.50000000 1.0 -0.33841149 0.66158851 0.50000000 1.0 -0.34330812 0.65669188 0.50000000 1.0 -0.34820474 0.65179526 0.50000000 1.0 -0.35310136 0.64689864 0.50000000 1.0 -0.35799798 0.64200202 0.50000000 1.0 -0.36289460 0.63710540 0.50000000 1.0 -0.36779122 0.63220878 0.50000000 1.0 -0.37268784 0.62731216 0.50000000 1.0 -0.37758447 0.62241553 0.50000000 1.0 -0.38248109 0.61751891 0.50000000 1.0 -0.38737771 0.61262229 0.50000000 1.0 -0.39227433 0.60772567 0.50000000 1.0 -0.39717095 0.60282905 0.50000000 1.0 -0.40206757 0.59793243 0.50000000 1.0 -0.40696419 0.59303581 0.50000000 1.0 -0.41186082 0.58813918 0.50000000 1.0 -0.41675744 0.58324256 0.50000000 1.0 -0.42165406 0.57834594 0.50000000 1.0 -0.42655068 0.57344932 0.50000000 1.0 -0.43144730 0.56855270 0.50000000 1.0 -0.43634392 0.56365608 0.50000000 1.0 -0.44124054 0.55875946 0.50000000 1.0 -0.44613716 0.55386284 0.50000000 1.0 -0.45103379 0.54896621 0.50000000 1.0 -0.45593041 0.54406959 0.50000000 1.0 -0.46082703 0.53917297 0.50000000 1.0 -0.46572365 0.53427635 0.50000000 1.0 -0.47062027 0.52937973 0.50000000 1.0 -0.47551689 0.52448311 0.50000000 1.0 -0.48041351 0.51958649 0.50000000 1.0 -0.48531014 0.51468986 0.50000000 1.0 -0.49020676 0.50979324 0.50000000 1.0 -0.49510338 0.50489662 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47727273 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43181818 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.38636364 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34090909 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.29545455 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.20454545 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.15909091 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.11363636 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.06818182 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.02272727 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0